PC-Compounds ::= { { id { id cid 24761184 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 26, 26, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35 }, aid2 { 20, 24, 25, 27, 34, 35, 10, 13, 14, 19, 20, 27, 25, 27, 45, 24, 32, 46, 11, 16, 12, 17, 13, 15, 36, 24, 37, 38, 18, 39, 21, 40, 23, 41, 20, 25, 22, 28, 23, 42, 26, 29, 43, 30, 33, 31, 44, 47, 48, 49, 31, 50, 51, 34, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 39, right 18, rtop 20, rbottom 25, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -27198, 10, -4 }, { 63083, 10, -4 }, { 9441, 10, -4 }, { -32681, 10, -4 }, { 33488, 10, -4 }, { 35301, 10, -4 }, { -30978, 10, -4 }, { -11947, 10, -4 }, { 50199, 10, -4 }, { 3409, 10, -3 }, { 20433, 10, -4 }, { 13507, 10, -4 }, { 22917, 10, -4 }, { 47771, 10, -4 }, { -448, 10, -4 }, { 43938, 10, -4 }, { 16383, 10, -4 }, { -8561, 10, -4 }, { -45327, 10, -4 }, { -23088, 10, -4 }, { 39683, 10, -4 }, { -52651, 10, -4 }, { 26123, 10, -4 }, { 54633, 10, -4 }, { -2588, 10, -4 }, { -66452, 10, -4 }, { -25856, 10, -4 }, { -51806, 10, -4 }, { -45746, 10, -4 }, { -72931, 10, -4 }, { -65607, 10, -4 }, { 55151, 10, -4 }, { -74534, 10, -4 }, { 46901, 10, -4 }, { 25357, 10, -4 }, { 21831, 10, -4 }, { 54455, 10, -4 }, { 45806, 10, -4 }, { -4773, 10, -4 }, { 54517, 10, -4 }, { 5854, 10, -4 }, { 47078, 10, -4 }, { 23058, 10, -4 }, { -46239, 10, -4 }, { -8263, 10, -4 }, { 43022, 10, -4 }, { -43523, 10, -4 }, { -36543, 10, -4 }, { -51949, 10, -4 }, { -83678, 10, -4 }, { -70649, 10, -4 }, { 65634, 10, -4 }, { 54574, 10, -4 }, { -70277, 10, -4 }, { -751, 10, -2 }, { -84803, 10, -4 }, { 47052, 10, -4 }, { 51101, 10, -4 }, { 1519, 10, -3 }, { 29052, 10, -4 }, { 25086, 10, -4 } }, y { { -9718, 10, -4 }, { 2212, 10, -4 }, { 7404, 10, -4 }, { 21469, 10, -4 }, { 35564, 10, -4 }, { -10242, 10, -4 }, { 5715, 10, -4 }, { 14923, 10, -4 }, { 17741, 10, -4 }, { -19154, 10, -4 }, { -21018, 10, -4 }, { -1292, 10, -3 }, { -6417, 10, -4 }, { -5489, 10, -4 }, { -11477, 10, -4 }, { -25642, 10, -4 }, { -29783, 10, -4 }, { -2711, 10, -4 }, { 5481, 10, -4 }, { -289, 10, -3 }, { -34288, 10, -4 }, { -6239, 10, -4 }, { -36341, 10, -4 }, { 4942, 10, -4 }, { 6814, 10, -4 }, { -624, 10, -3 }, { 14637, 10, -4 }, { 17201, 10, -4 }, { -18837, 10, -4 }, { 5479, 10, -4 }, { 17199, 10, -4 }, { 29565, 10, -4 }, { -1865, 10, -3 }, { 32903, 10, -4 }, { 38803, 10, -4 }, { 609, 10, -4 }, { -14078, 10, -4 }, { -1516, 10, -4 }, { -18535, 10, -4 }, { -24154, 10, -4 }, { -31493, 10, -4 }, { -39495, 10, -4 }, { -43113, 10, -4 }, { 26398, 10, -4 }, { 21511, 10, -4 }, { 18995, 10, -4 }, { -25112, 10, -4 }, { -1702, 10, -3 }, { -24669, 10, -4 }, { 5657, 10, -4 }, { 26319, 10, -4 }, { 28042, 10, -4 }, { 37709, 10, -4 }, { -27041, 10, -4 }, { -21224, 10, -4 }, { -17371, 10, -4 }, { 24524, 10, -4 }, { 41751, 10, -4 }, { 40674, 10, -4 }, { 47841, 10, -4 }, { 30469, 10, -4 } }, z { { -16631, 10, -4 }, { -222, 10, -4 }, { 7921, 10, -4 }, { 18223, 10, -4 }, { 3342, 10, -4 }, { -11726, 10, -4 }, { 733, 10, -4 }, { 11695, 10, -4 }, { -11727, 10, -4 }, { -1303, 10, -4 }, { 943, 10, -4 }, { -8487, 10, -4 }, { -16132, 10, -4 }, { -17322, 10, -4 }, { -10103, 10, -4 }, { 623, 10, -3 }, { 11206, 10, -4 }, { -4, 10, -1 }, { -1309, 10, -4 }, { -7248, 10, -4 }, { 16356, 10, -4 }, { 58, 10, -3 }, { 18823, 10, -4 }, { -8708, 10, -4 }, { 5568, 10, -4 }, { -1439, 10, -4 }, { 10528, 10, -4 }, { -5216, 10, -4 }, { 4774, 10, -4 }, { -5346, 10, -4 }, { -7234, 10, -4 }, { -5061, 10, -4 }, { 52, 10, -3 }, { 7234, 10, -4 }, { 14538, 10, -4 }, { -24298, 10, -4 }, { -18581, 10, -4 }, { -27348, 10, -4 }, { -17174, 10, -4 }, { 4367, 10, -4 }, { 13264, 10, -4 }, { 22387, 10, -4 }, { 26751, 10, -4 }, { -6818, 10, -4 }, { 18505, 10, -4 }, { -18806, 10, -4 }, { -391, 10, -3 }, { 10406, 10, -4 }, { 11666, 10, -4 }, { -6952, 10, -4 }, { -10293, 10, -4 }, { -23, 10, -2 }, { -12358, 10, -4 }, { -5082, 10, -4 }, { 11146, 10, -4 }, { -3086, 10, -4 }, { 14306, 10, -4 }, { 1215, 10, -3 }, { 10979, 10, -4 }, { 19477, 10, -4 }, { 21626, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0179D36000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1097053, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6099, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17967820475159798470", "10595046 47 18114748144711668319", "10906281 52 17773609226440209897", "11135609 187 18197780114499090480", "11204353 107 18267869565385239491", "12236239 1 18335140830793656911", "12596602 18 18409168775338155719", "12788726 201 18060140882290300019", "13383668 262 18116984684206079091", "13533116 47 18040999479761781950", "14068700 675 17682392556036200682", "14565420 104 18187925123275297166", "14931854 50 18129962164642067348", "15927050 60 18124588936525297035", "18681886 176 17988928825890334950", "19319366 153 18408601470114232262", "20511986 3 18113894936499907151", "21049683 118 18116419531403517498", "21344244 78 18194103133299362378", "23559900 14 17775560940619447081", "23569943 247 15648734775606723811", "23845131 108 18114185285063784954", "24893992 56 18409448124432233082", "27425 322 17242172586020407240", "3411729 13 18270954751872422552", "34797466 226 17988655089859116527", "394071 54 16343403086113615682", "4073 2 18114750437992121635", "4149490 64 17748832895459846211", "4340502 62 18113337526964652910", "437795 51 18339367490518006275", "439807 62 18187650190056628667", "5109719 28 18266745864227008489", "552612 73 18187636965082087477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67101, 10, -2 }, { 1809, 10, -2 }, { 435, 10, -2 }, { 152, 10, -2 }, { 2149, 10, -2 }, { 11, 10, -1 }, { -11, 10, -2 }, { 325, 10, -2 }, { 286, 10, -2 }, { -734, 10, -2 }, { -263, 10, -2 }, { -129, 10, -2 }, { -19, 10, -2 }, { -81, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1460674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3651, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 73, 54, 84, 48, 100, 58, 79, 30, 44, 76, 42, 101, 91, 47, 40, 59, 60, 97, 83, 68, 88, 64, 86, 82, 41, 46, 43, 78, 34, 71, 57, 98, 93, 92, 67, 99, 70, 55, 45, 10, 63, 66, 31, 75, 74, 65, 95, 16, 50, 72, 21, 90, 49, 69, 33, 53, 85, 19, 39, 94, 96, 22, 80, 56, 61, 89, 26, 13, 6, 77, 38, 8, 27, 29, 18, 7, 52, 35, 37, 36, 62, 32, 81, 14, 87, 15, 20, 23, 4, 17, 25, 24, 5, 11, 2, 51, 9, 12, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "45", "1 -0.57", "10 -0.15", "12 -0.05", "13 -0.3", "14 0.32", "15 -0.1", "16 -0.15", "17 -0.15", "18 0.03", "19 0.12", "2 -0.57", "20 0.62", "21 -0.15", "22 -0.14", "23 -0.15", "24 0.57", "25 0.62", "26 -0.14", "27 0.69", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.3", "33 0.14", "34 0.28", "35 0.28", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.37", "5 -0.56", "50 0.15", "51 0.15", "6 0.05", "7 -0.24", "8 -0.49", "9 -0.73" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 84, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "1 9 donor", "5 6 10 11 12 13 rings", "6 10 11 16 17 21 23 rings", "6 19 22 26 28 30 31 rings", "6 7 8 18 20 25 27 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }